[(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl] N-hexylcarbamate

C34H59NO3 — CID 172746333

About [(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl] N-hexylcarbamate

[(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl] N-hexylcarbamate (PubChem CID 172746333) has the molecular formula C34H59NO3 and a molecular weight of 529.85 g/mol. Its IUPAC name is [(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl] N-hexylcarbamate.

Molecular Properties

• Compound Name: [(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl] N-hexylcarbamate
• PubChem CID: 172746333
• Molecular Formula: C34H59NO3
• Molecular Weight: 529.85 g/mol
• Exact Mass: 529.45
• IUPAC Name: [(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl] N-hexylcarbamate
• SMILES: CCCCCCNC(=O)OC(C)(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C34H59NO3/c1-7-8-9-10-22-35-31(37)38-32(3,4)19-11-12-24(2)28-15-16-29-27-14-13-25-23-26(36)17-20-33(25,5)30(27)18-21-34(28,29)6/h13,24,26-30,36H,7-12,14-23H2,1-6H3,(H,35,37)/t24-,26+,27+,28-,29+,30+,33+,34-/m1/s1
• InChIKey: JTTRFHATYHDXAM-NPIGIBJLSA-N
• XLogP: 8.82
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.85
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl] N-hexylcarbamate?

The IUPAC name of [(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl] N-hexylcarbamate (CID 172746333) is [(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl] N-hexylcarbamate.

What is the SMILES notation for [(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl] N-hexylcarbamate?

The canonical SMILES for [(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl] N-hexylcarbamate is CCCCCCNC(=O)OC(C)(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of [(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl] N-hexylcarbamate?

The InChIKey is JTTRFHATYHDXAM-NPIGIBJLSA-N. The full InChI is InChI=1S/C34H59NO3/c1-7-8-9-10-22-35-31(37)38-32(3,4)19-11-12-24(2)28-15-16-29-27-14-13-25-23-26(36)17-20-33(25,5)30(27)18-21-34(28,29)6/h13,24,26-30,36H,7-12,14-23H2,1-6H3,(H,35,37)/t24-,26+,27+,28-,29+,30+,33+,34-/m1/s1.

What are the key properties of [(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl] N-hexylcarbamate?

[(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl] N-hexylcarbamate has a molecular weight of 529.85 g/mol, XLogP of 8.82, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl] N-hexylcarbamate is sourced from PubChem (CID 172746333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).